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Compare vibrational frequencies in CCCBDB for CH2FCH2CH3 (1-Fluoropropane)

HSEh1PBE/6-31+G**

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3150 3008           
2 A' 3074 2935           
3 A' 3063 2924           
4 A' 3058 2920           
5 A' 1518 1450           
6 A' 1509 1441           
7 A' 1496 1429           
8 A' 1427 1363           
9 A' 1419 1355           
10 A' 1330 1270   -192 A"   1462  
11 A' 1147 1095           
12 A' 1075 1027           
13 A' 1052 1004   -387 A'   1391  
14 A' 910 869           
15 A' 452 432   -869 A"   1301  
16 A' 268 255   -998 A"   1253  
17 A" 3142 3000           
18 A" 3124 2983   1873 A'   1110  
19 A" 3105 2965   1934 A'   1031  
20 A" 1504 1436   385 A'   1051  
21 A" 1316 1257   373 A'   884  
22 A" 1268 1211   321 A"   890  
23 A" 1189 1135           
24 A" 895 855   405 A'   450  
25 A" 766 731   461 A'   270  
26 A" 235 224   14 A"   210  
27 A" 124 118   -11 A"   129  
The calculated vibrational frequencies were scaled by 0.9548

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.